4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid

C21H19N3O5 — CID 3254976

IUPAC4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid
SMILESCC/C(=N\c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N3O5/c1-3-16(22-14-8-6-13(7-9-14)20(27)28)17-18(25)23-21(29)24(19(17)26)15-10-4-12(2)5-11-15/h4-11,26H,3H2,1-2H3,(H,27,28)(H,23,25,29)/b22-16+
InChIKeyXRNUGFPPYDJXHC-CJLVFECKSA-N
MW393.40 g/mol
LogP2.77
Rot. Bonds5

About 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid

4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid (PubChem CID 3254976) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid
PubChem CID3254976
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid
SMILESCC/C(=N\c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N3O5/c1-3-16(22-14-8-6-13(7-9-14)20(27)28)17-18(25)23-21(29)24(19(17)26)15-10-4-12(2)5-11-15/h4-11,26H,3H2,1-2H3,(H,27,28)(H,23,25,29)/b22-16+
InChIKeyXRNUGFPPYDJXHC-CJLVFECKSA-N
XLogP2.77
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[C-ethyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3726792
4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid
CID 4887883
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3512890
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3795366
2-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]guanidine
CID 135717373
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3345557
N-[(Z)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]pentanamide
CID 137230095
5-[C-ethyl-N-(2-methylanilino)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3839935
5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135821934
2-chloro-N-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide
CID 3532673
2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide
CID 135630625
4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
CID 3744281

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid?
The IUPAC name of 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid (CID 3254976) is 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid.
What is the SMILES notation for 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid?
The canonical SMILES for 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid is CC/C(=N\c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid?
The InChIKey is XRNUGFPPYDJXHC-CJLVFECKSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-3-16(22-14-8-6-13(7-9-14)20(27)28)17-18(25)23-21(29)24(19(17)26)15-10-4-12(2)5-11-15/h4-11,26H,3H2,1-2H3,(H,27,28)(H,23,25,29)/b22-16+.
What are the key properties of 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid?
4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid is sourced from PubChem (CID 3254976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).